Geometry & MOs

Info

ID:

3957

PubChem CID:

10497

Reduced:

O8C23H34 (1)

Stoich.:

A8B23C34 (1)

Weight, g/mol:

438.225368

ΔHf, kcal/mol:

-382.32

Dipole, Da:

4.16

IP(EA), eV:

 -10.14(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Drug info:

PubChemData

Smile

C[C@]12C[C@H](C3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O

DOS

IR

Vibrations